[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

C36H30ClF2N5O6S — CID 166348237

About [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (PubChem CID 166348237) has the molecular formula C36H30ClF2N5O6S and a molecular weight of 734.18 g/mol. Its IUPAC name is [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
• PubChem CID: 166348237
• Molecular Formula: C36H30ClF2N5O6S
• Molecular Weight: 734.18 g/mol
• Exact Mass: 733.16
• IUPAC Name: [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
• SMILES: CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)C4(c5ccccc5)CCN(S(=O)(=O)c5ccc(F)c(F)c5)CC4)nnc23)cc1
• InChI: InChI=1S/C36H30ClF2N5O6S/c1-2-49-26-11-9-25(10-12-26)43-33(45)28-14-8-24(37)20-31(28)44-32(40-41-35(43)44)22-50-34(46)36(23-6-4-3-5-7-23)16-18-42(19-17-36)51(47,48)27-13-15-29(38)30(39)21-27/h3-15,20-21H,2,16-19,22H2,1H3
• InChIKey: HEGALDLCMDISKU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 125.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.18
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?

The IUPAC name of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (CID 166348237) is [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.

What is the SMILES notation for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?

The canonical SMILES for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)C4(c5ccccc5)CCN(S(=O)(=O)c5ccc(F)c(F)c5)CC4)nnc23)cc1.

What is the InChIKey of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?

The InChIKey is HEGALDLCMDISKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF2N5O6S/c1-2-49-26-11-9-25(10-12-26)43-33(45)28-14-8-24(37)20-31(28)44-32(40-41-35(43)44)22-50-34(46)36(23-6-4-3-5-7-23)16-18-42(19-17-36)51(47,48)27-13-15-29(38)30(39)21-27/h3-15,20-21H,2,16-19,22H2,1H3.

What are the key properties of [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?

[8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 734.18 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-4-(4-ethoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 166348237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).